Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 19:27:45 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240451

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dihydroxyphenylvaleric acid glucuronide

Description

3,5-Dihydroxyphenylvaleric acid glucuronide belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 3,5-Dihydroxyphenylvaleric acid glucuronide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310071921272D          

 32 33  0  0  1  0            999 V2000
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  6  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  6  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  1  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END

HMDB0240451
     RDKit          3D
3,5-Dihydroxyphenylvaleric acid glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.8157    3.2683   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    2.4398   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.7548   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.1039   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.0105   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.3262   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -1.4612   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.3674   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.9681    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.8953    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -2.4870    3.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.2671    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.6777    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0401    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    0.1739    0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8438   -0.6564    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.6009    1.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7627   -1.7881    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -1.7967    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -2.8760    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    0.6886    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    0.8352   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    1.8041    1.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1742    3.0176    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.5918    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    2.3719    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.7452   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    3.7275   -4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.3138   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0496   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    1.1652   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    1.7937   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.4878   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.2422   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -2.4264   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4638   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.4550    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -3.4766    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.2300    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.2285    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -0.5056    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -3.7890    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    0.7811    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.1044   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.8865    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    2.9236    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.0301    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.0925   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2824   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27  8  1  0
 25 15  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  1
 17 41  1  1
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv1652310071921272D          

 32 33  0  0  1  0            999 V2000
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  6  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  6  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  1  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240451

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC(CCCCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c18-9-5-8(3-1-2-4-11(19)20)6-10(7-9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m0/s1

> <INCHI_KEY>
RLPWWOIWKYLCFU-IASGZQPQSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.353

> <EXACT_MASS>
386.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.596928839487084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,6S)-6-[3-(4-carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.38977590166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.027350225700104

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1107525025946705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267705830595

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
87.1422

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-[3-(4-carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240451
     RDKit          3D
3,5-Dihydroxyphenylvaleric acid glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.8157    3.2683   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    2.4398   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.7548   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.1039   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.0105   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.3262   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -1.4612   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.3674   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.9681    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.8953    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -2.4870    3.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.2671    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.6777    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0401    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    0.1739    0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8438   -0.6564    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.6009    1.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7627   -1.7881    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -1.7967    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -2.8760    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    0.6886    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    0.8352   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    1.8041    1.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1742    3.0176    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.5918    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    2.3719    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.7452   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    3.7275   -4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.3138   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0496   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    1.1652   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    1.7937   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.4878   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.2422   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -2.4264   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4638   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.4550    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -3.4766    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.2300    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.2285    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -0.5056    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -3.7890    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    0.7811    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.1044   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.8865    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    2.9236    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.0301    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.0925   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2824   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27  8  1  0
 25 15  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  1
 17 41  1  1
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670  17.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      22.673  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      21.339  18.480   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.338  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.672  15.400   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      22.673  14.630   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      21.339  16.940   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      18.672  12.320   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      20.005  14.630   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      17.338  14.630   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    9   10                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5    7   18                                                  
CONECT   10    6    7   26                                                  
CONECT   11    4   19   20                                                  
CONECT   12   13   14   21   28                                             
CONECT   13   12   15   22   29                                             
CONECT   14   12   17   23   30                                             
CONECT   15   13   16   27   31                                             
CONECT   16   15   24   25                                                  
CONECT   17   14   26   27   32                                             
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   16                                                            
CONECT   26   10   17                                                       
CONECT   27   15   17                                                       
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0240451
HETATM    1  O1  UNL     1       2.816   3.268  -2.061  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.835   2.440  -2.987  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.258   2.755  -4.209  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.458   1.104  -2.848  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.030   1.011  -1.444  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.675  -0.326  -1.179  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.714  -1.461  -1.255  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.641  -1.367  -0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.944  -1.968   1.004  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.965  -1.895   1.965  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.241  -2.487   3.204  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.764  -1.267   1.720  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.463  -0.678   0.515  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.711  -0.040   0.212  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.836   0.174   0.979  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.844  -0.656   0.457  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.885  -0.601   1.349  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.763  -1.788   1.342  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.738  -1.797   2.138  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.548  -2.876   0.498  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.620   0.689   1.064  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.862   0.835  -0.306  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.682   1.804   1.467  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.174   3.018   0.985  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.259   1.592   1.110  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.915   2.372   0.002  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.451  -0.745  -0.470  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.238   3.727  -4.511  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.753   0.314  -3.102  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.321   1.050  -3.566  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.234   1.165  -0.695  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.811   1.794  -1.376  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.493  -0.488  -1.942  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.179  -0.242  -0.195  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.241  -2.426  -1.134  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.194  -1.464  -2.241  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.898  -2.455   1.164  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.964  -3.477   3.275  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.005  -1.230   2.513  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.664  -0.229   2.009  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.434  -0.506   2.381  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.401  -3.789   0.907  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.551   0.781   1.655  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.477   0.104  -0.567  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.784   1.887   2.589  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.676   2.924   0.138  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.638   2.030   1.949  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.356   2.093  -0.825  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.232  -0.282  -1.450  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9    9   27
CONECT    9   10   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   13   39
CONECT   13   14   27   27
CONECT   14   15
CONECT   15   16   25   40
CONECT   16   17
CONECT   17   18   21   41
CONECT   18   19   19   20
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
CONECT   27   49
END

HMDB0240451
     RDKit          3D
3,5-Dihydroxyphenylvaleric acid glucuronide
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.8157    3.2683   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    2.4398   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.7548   -4.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    1.1039   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.0105   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.3262   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -1.4612   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -1.3674   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.9681    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -1.8953    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -2.4870    3.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.2671    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.6777    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.0401    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    0.1739    0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8438   -0.6564    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.6009    1.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7627   -1.7881    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -1.7967    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -2.8760    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    0.6886    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    0.8352   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    1.8041    1.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1742    3.0176    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.5918    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    2.3719    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.7452   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    3.7275   -4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.3138   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0496   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    1.1652   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    1.7937   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.4878   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.2422   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -2.4264   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4638   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.4550    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -3.4766    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.2300    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.2285    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -0.5056    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -3.7890    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    0.7811    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.1044   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.8865    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    2.9236    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.0301    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.0925   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.2824   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  2  0
 27  8  1  0
 25 15  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  1
 17 41  1  1
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxyphenylvalerate glucuronide	Generator
(2S,4S,6S)-6-[3-(4-Carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₇H₂₂O₁₀

Average Molecular Weight

386.353

Monoisotopic Molecular Weight

386.121296908

IUPAC Name

(2S,4S,6S)-6-[3-(4-carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,4S,6S)-6-[3-(4-carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC(CCCCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C17H22O10/c18-9-5-8(3-1-2-4-11(19)20)6-10(7-9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m0/s1

InChI Key

RLPWWOIWKYLCFU-IASGZQPQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Medium-chain fatty acid
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy fatty acid
Heterocyclic fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240451)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240451)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.53	ALOGPS
logP	0.39	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.14 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.278	30932474
DeepCCS	[M-H]-	184.882	30932474
DeepCCS	[M-2H]-	218.507	30932474
DeepCCS	[M+Na]+	194.571	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.56 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9738 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.68 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1346.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	340.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	338.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	418.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	698.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1182.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	504.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	242.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	296.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxyphenylvaleric acid glucuronide	[H][C@@]1(OC2=CC(CCCCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	4924.4	Standard polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide	[H][C@@]1(OC2=CC(CCCCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	3271.6	Standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide	[H][C@@]1(OC2=CC(CCCCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O	3426.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxyphenylvaleric acid glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3310.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3377.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O)C1O	3336.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@H]1O	3386.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C1O	3357.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O)[C@@H]1O	3385.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3269.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C)[C@@H](O)C1O	3327.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O[Si](C)(C)C)C1O	3309.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O)C1O[Si](C)(C)C	3343.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O	3355.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@H]1O[Si](C)(C)C	3357.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C	3362.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)=C1	3218.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3254.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3242.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3249.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@@H](O)C1O	3298.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3341.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3328.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3339.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3204.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3220.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@@H](O)C1O	3255.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@@H](O[Si](C)(C)C)C1O	3240.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@@H](O)C1O[Si](C)(C)C	3271.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C1	3299.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C1	3291.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3305.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	3311.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	3330.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3312.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3236.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3350.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3234.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3224.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)=C1	3194.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)=C1	3171.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)=C1	3189.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C1	3218.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C1	3224.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O)=CC(O[Si](C)(C)C)=C1	3197.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3214.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	3246.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	3252.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3244.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3279.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3322.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3186.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3199.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3227.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3219.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3220.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=C1	3188.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=C1	3201.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3184.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3191.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3211.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3192.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3212.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3207.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3241.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3213.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3593.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=C1	3610.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O)C1O	3620.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@H]1O	3634.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C1O	3589.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O)[C@@H]1O	3629.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3776.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3808.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3758.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3818.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	3814.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1[C@@H](C(=O)O)O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@H]1O[Si](C)(C)C(C)(C)C	3764.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	3777.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)=C1	3748.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C1	3764.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3725.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3763.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@@H](O)C1O	3781.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C1	3788.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3744.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3784.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3927.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3890.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O	3943.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3913.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3964.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3923.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3957.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3934.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	3928.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	3978.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3928.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3957.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1[C@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3928.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3940.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3945.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=C1	3909.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3872.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3899.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	3883.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	3915.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4096.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4019.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O	4106.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C1O[Si](C)(C)C(C)(C)C	4151.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4106.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4112.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(O)=CC(CCCCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4105.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4066.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4090.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4091.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4113.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4090.7	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2O)=C1	4016.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C2O[Si](C)(C)C(C)(C)C)=C1	4068.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4015.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide 10V, Negative-QTOF	splash10-052r-0249000000-221947b53314cb08ee5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide 20V, Negative-QTOF	splash10-052r-0900000000-9a333c830722b014a3f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide 40V, Negative-QTOF	splash10-000i-1910000000-afb2ed132c82631bfecb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide 10V, Positive-QTOF	splash10-000i-0429000000-228a4dec8d6d31735bc6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide 20V, Positive-QTOF	splash10-029f-0911000000-167e223999ea9353eddf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid glucuronide 40V, Positive-QTOF	splash10-032i-0910000000-28b89c139a84e043857a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093626

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3,5-Dihydroxyphenylvaleric acid glucuronide (HMDB0240451)

MOL for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

3D MOL for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

3D SDF for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

3D-SDF for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

PDB for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

3D PDB for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

SMILES for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

INCHI for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

Structure for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

3D Structure for HMDB0240451 (3,5-Dihydroxyphenylvaleric acid glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra